HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 3.711 | 25.309 | 24.355 | 90.00 | 93.46 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 3.695 | 25.206 | 24.029 | 90.00 | 94.13 | 90.00 | -1549.004 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 3.660 | 25.066 | 23.607 | 90.00 | 92.32 | 90.00 | -222440.724 kJ/mol | 1.00% | Download CIF |
| UMA | P21/c (14) | 3.795 | 25.403 | 24.234 | 90.00 | 93.49 | 90.00 | -1540.237 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.459 | 24.456 | 25.226 | 90.00 | 90.09 | 90.00 | -1549.971 eV | 2.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.397 | 24.746 | 25.527 | 90.00 | 93.97 | 90.00 | -222439.927 kJ/mol | 2.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.657 | 24.791 | 25.643 | 90.00 | 94.18 | 90.00 | -1539.002 eV | 1.53% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.